About [(2S)-1-[3-[3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]prop-2-enoylamino]propyl]-5-oxopyrrolidin-2-yl]methyl acetate
[(2S)-1-[3-[3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]prop-2-enoylamino]propyl]-5-oxopyrrolidin-2-yl]methyl acetate (PubChem CID 57052897) has the molecular formula C25H26BrClN2O4S
and a molecular weight of 565.92 g/mol. Its IUPAC name is [(2S)-1-[3-[3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]prop-2-enoylamino]propyl]-5-oxopyrrolidin-2-yl]methyl acetate.
Molecular Properties
| Compound Name | [(2S)-1-[3-[3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]prop-2-enoylamino]propyl]-5-oxopyrrolidin-2-yl]methyl acetate |
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| PubChem CID | 57052897 |
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| Molecular Formula | C25H26BrClN2O4S |
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| Molecular Weight | 565.92 g/mol |
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| Exact Mass | 564.05 |
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| IUPAC Name | [(2S)-1-[3-[3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]prop-2-enoylamino]propyl]-5-oxopyrrolidin-2-yl]methyl acetate |
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| SMILES | CC(=O)OC[C@@H]1CCC(=O)N1CCCNC(=O)C=Cc1ccc(Sc2ccccc2Br)c(Cl)c1 |
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| InChI | InChI=1S/C25H26BrClN2O4S/c1-17(30)33-16-19-9-12-25(32)29(19)14-4-13-28-24(31)11-8-18-7-10-23(21(27)15-18)34-22-6-3-2-5-20(22)26/h2-3,5-8,10-11,15,19H,4,9,12-14,16H2,1H3,(H,28,31)/t19-/m0/s1 |
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| InChIKey | JAPAJZXTHCQBQH-IBGZPJMESA-N |
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| XLogP | 5.33 |
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| TPSA | 75.71 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 565.92 |
| LogP ≤ 5 | 5.33 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(2S)-1-[3-[3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]prop-2-enoylamino]propyl]-5-oxopyrrolidin-2-yl]methyl acetate?
The IUPAC name of [(2S)-1-[3-[3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]prop-2-enoylamino]propyl]-5-oxopyrrolidin-2-yl]methyl acetate (CID 57052897) is [(2S)-1-[3-[3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]prop-2-enoylamino]propyl]-5-oxopyrrolidin-2-yl]methyl acetate.
What is the SMILES notation for [(2S)-1-[3-[3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]prop-2-enoylamino]propyl]-5-oxopyrrolidin-2-yl]methyl acetate?
The canonical SMILES for [(2S)-1-[3-[3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]prop-2-enoylamino]propyl]-5-oxopyrrolidin-2-yl]methyl acetate is CC(=O)OC[C@@H]1CCC(=O)N1CCCNC(=O)C=Cc1ccc(Sc2ccccc2Br)c(Cl)c1.
What is the InChIKey of [(2S)-1-[3-[3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]prop-2-enoylamino]propyl]-5-oxopyrrolidin-2-yl]methyl acetate?
The InChIKey is JAPAJZXTHCQBQH-IBGZPJMESA-N. The full InChI is InChI=1S/C25H26BrClN2O4S/c1-17(30)33-16-19-9-12-25(32)29(19)14-4-13-28-24(31)11-8-18-7-10-23(21(27)15-18)34-22-6-3-2-5-20(22)26/h2-3,5-8,10-11,15,19H,4,9,12-14,16H2,1H3,(H,28,31)/t19-/m0/s1.
What are the key properties of [(2S)-1-[3-[3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]prop-2-enoylamino]propyl]-5-oxopyrrolidin-2-yl]methyl acetate?
[(2S)-1-[3-[3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]prop-2-enoylamino]propyl]-5-oxopyrrolidin-2-yl]methyl acetate has a molecular weight of 565.92 g/mol, XLogP of 5.33, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[3-[3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]prop-2-enoylamino]propyl]-5-oxopyrrolidin-2-yl]methyl acetate is sourced from PubChem (CID 57052897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).